CID 32714

8-((2-(dimethylamino)ethyl)thio)caffeine hydrochloride

Structural Information

Molecular Formula
C12H19N5O2S
SMILES
CN1C2=C(N=C1SCCN(C)C)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C12H19N5O2S/c1-14(2)6-7-20-11-13-9-8(15(11)3)10(18)17(5)12(19)16(9)4/h6-7H2,1-5H3
InChIKey
FTKLWBPATHEVRV-UHFFFAOYSA-N
Compound name
8-[2-(dimethylamino)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.12595 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.13323 167.3
[M+Na]+ 320.11517 181.1
[M-H]- 296.11867 170.1
[M+NH4]+ 315.15977 182.6
[M+K]+ 336.08911 177.1
[M+H-H2O]+ 280.12321 159.7
[M+HCOO]- 342.12415 184.6
[M+CH3COO]- 356.13980 210.2
[M+Na-2H]- 318.10062 167.7
[M]+ 297.12540 177.8
[M]- 297.12650 177.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.